[CP2K-user] [CP2K:16210] DIRECT_P_MIXING Approach

[ma455...@gmail.com]

Hi Matthias,

Thanks you very much for this information! I will give it a try on these 
two keywords to see if there are any improvements.

Thanks & Regards,
Hongyang

在2021年11月11日星期四 UTC+11 下午8:07:45<Matthias Krack> 写道：

> Hi Hongyang
>
>  
>
> DIIS/Diag can provide indeed fast (often the fastest) convergence 
> depending on the system type, but it requires an already pre-converged 
> wavefunction and a filled DIIS buffer. The onset for DIIS/Diag is 
> controlled by the input parameter EPS_DIIS 
> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#EPS_DIIS> 
> (default: 0.1) and the DIIS buffer size by MAX_DIIS 
> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#MAX_DIIS> 
> (default: 4). The default values are well chosen for most cases and their 
> variation might not results in a significant gain. If you start with 
> DIIS/Diag too early, the convergence can become unstable.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *
> ma455... at gmail.com
> *Gesendet:* Donnerstag, 11. November 2021 07:14
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:16208] DIRECT_P_MIXING Approach
>
>  
>
> Hi all,
>
>  
>
> I'm a newbie of using cp2k. I'm currently trying to perform all-electron 
> basis sets calculations with the consideration of relativistic effect for 
> heavy elements. I have tried all mixing approaches and found that only 
> DIRECT_P_MIXING works. However, the convergence is slow. It seems the 
> "P_Mix/Diag." SCF steps do not work well. When it changes to "DIIS/Diag." 
> SCF, the convergence is much faster.
>
>  
>
> [image: 微信截图_20211111171000.png]
>
>  
>
> I'm wondering are there any keywords that can make the DIIS/Diag. steps 
> starting earlier?
>
> Additionally, I'm new in relativistic effect calculation, I would really 
> appreciate if there are any suggestions associated with that.
>
>  
>
> Thanks & Regards,
>
> Hongyang
>
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